Ab initio calculations of the mechanical properties of Ti3SiC2
作者： Bengt Holm , Rajeev Ahuja , Börje Johansson
DOI: 10.1063/1.1392981
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摘要: We present results of first-principles calculations the elastic constants and other mechanical properties Ti3SiC2. This knowledge is important from a technological point view, since material shows promising characteristics, such as combined metallic ceramic appearance. also confirm recent experimental observation that structure Ti3SiC2 stable at elevated pressures, investigate some consequences this fact.
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sci-hub.se 参考文章(13)
B. Holm, R. Ahuja, Y. Yourdshahyan, B. Johansson, B. I. Lundqvist, Elastic and optical properties of alpha- and kappa-Al2O3 Physical Review B. ,vol. 59, pp. 12777- 12787 ,(1999) , 10.1103/PHYSREVB.59.12777
A. Onodera, H. Hirano, T. Yuasa, N. F. Gao, Y. Miyamoto, Static compression of Ti3SiC2 to 61 GPa Applied Physics Letters. ,vol. 74, pp. 3782- 3784 ,(1999) , 10.1063/1.124178
P. Finkel, M. W. Barsoum, T. El-Raghy, Low temperature dependence of the elastic properties of Ti3SiC2 Journal of Applied Physics. ,vol. 85, pp. 7123- 7126 ,(1999) , 10.1063/1.370521
J. C. Ho, H. H. Hamdeh, M. W. Barsoum, T. El-Raghy, Low temperature heat capacities of Ti3Al1.1C1.8, Ti4AlN3, and Ti3SiC2 Journal of Applied Physics. ,vol. 86, pp. 3609- 3611 ,(1999) , 10.1063/1.371267
R. Ahuja, O. Eriksson, J. M. Wills, B. Johansson, Electronic structure of Ti3SiC2 Applied Physics Letters. ,vol. 76, pp. 2226- 2228 ,(2000) , 10.1063/1.126304
G. Kresse, J. Hafner, Ab initio molecular dynamics for open-shell transition metals. Physical Review B. ,vol. 48, pp. 13115- 13118 ,(1993) , 10.1103/PHYSREVB.48.13115
D. M. Ceperley, B. J. Alder, Ground state of the electron gas by a stochastic method Physical Review Letters. ,vol. 45, pp. 566- 569 ,(1980) , 10.1103/PHYSREVLETT.45.566
J. P. Perdew, Alex Zunger, Self-interaction correction to density-functional approximations for many-electron systems Physical Review B. ,vol. 23, pp. 5048- 5079 ,(1981) , 10.1103/PHYSREVB.23.5048
David Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Physical Review B. ,vol. 41, pp. 7892- 7895 ,(1990) , 10.1103/PHYSREVB.41.7892
W. B. Pearson, Denis Weaire, The crystal chemistry and physics of metals and alloys ,(1972)